7-(4-benzo[c]carbazol-7-ylphenyl)-N-(4-phenylphenyl)-N-[4-(2,4,6-trifluorophenyl)phenyl]-2,1,3-benzothiadiazol-4-amine

C52H31F3N4S — CID 146250933

About 7-(4-benzo[c]carbazol-7-ylphenyl)-N-(4-phenylphenyl)-N-[4-(2,4,6-trifluorophenyl)phenyl]-2,1,3-benzothiadiazol-4-amine

7-(4-benzo[c]carbazol-7-ylphenyl)-N-(4-phenylphenyl)-N-[4-(2,4,6-trifluorophenyl)phenyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 146250933) has the molecular formula C52H31F3N4S and a molecular weight of 800.91 g/mol. Its IUPAC name is 7-(4-benzo[c]carbazol-7-ylphenyl)-N-(4-phenylphenyl)-N-[4-(2,4,6-trifluorophenyl)phenyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

• Compound Name: 7-(4-benzo[c]carbazol-7-ylphenyl)-N-(4-phenylphenyl)-N-[4-(2,4,6-trifluorophenyl)phenyl]-2,1,3-benzothiadiazol-4-amine
• PubChem CID: 146250933
• Molecular Formula: C52H31F3N4S
• Molecular Weight: 800.91 g/mol
• Exact Mass: 800.22
• IUPAC Name: 7-(4-benzo[c]carbazol-7-ylphenyl)-N-(4-phenylphenyl)-N-[4-(2,4,6-trifluorophenyl)phenyl]-2,1,3-benzothiadiazol-4-amine
• SMILES: Fc1cc(F)c(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(-n5c6ccccc6c6c7ccccc7ccc65)cc4)c4nsnc34)cc2)c(F)c1
• InChI: InChI=1S/C52H31F3N4S/c53-37-30-44(54)49(45(55)31-37)36-18-25-39(26-19-36)58(38-21-14-33(15-22-38)32-8-2-1-3-9-32)48-29-27-42(51-52(48)57-60-56-51)35-16-23-40(24-17-35)59-46-13-7-6-12-43(46)50-41-11-5-4-10-34(41)20-28-47(50)59/h1-31H
• InChIKey: WORHOPMGIIHSSQ-UHFFFAOYSA-N
• XLogP: 14.83
• TPSA: 33.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.91
LogP ≤ 5	14.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-(4-benzo[c]carbazol-7-ylphenyl)-N-(4-phenylphenyl)-N-[4-(2,4,6-trifluorophenyl)phenyl]-2,1,3-benzothiadiazol-4-amine?

The IUPAC name of 7-(4-benzo[c]carbazol-7-ylphenyl)-N-(4-phenylphenyl)-N-[4-(2,4,6-trifluorophenyl)phenyl]-2,1,3-benzothiadiazol-4-amine (CID 146250933) is 7-(4-benzo[c]carbazol-7-ylphenyl)-N-(4-phenylphenyl)-N-[4-(2,4,6-trifluorophenyl)phenyl]-2,1,3-benzothiadiazol-4-amine.

What is the SMILES notation for 7-(4-benzo[c]carbazol-7-ylphenyl)-N-(4-phenylphenyl)-N-[4-(2,4,6-trifluorophenyl)phenyl]-2,1,3-benzothiadiazol-4-amine?

The canonical SMILES for 7-(4-benzo[c]carbazol-7-ylphenyl)-N-(4-phenylphenyl)-N-[4-(2,4,6-trifluorophenyl)phenyl]-2,1,3-benzothiadiazol-4-amine is Fc1cc(F)c(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(-n5c6ccccc6c6c7ccccc7ccc65)cc4)c4nsnc34)cc2)c(F)c1.

What is the InChIKey of 7-(4-benzo[c]carbazol-7-ylphenyl)-N-(4-phenylphenyl)-N-[4-(2,4,6-trifluorophenyl)phenyl]-2,1,3-benzothiadiazol-4-amine?

The InChIKey is WORHOPMGIIHSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31F3N4S/c53-37-30-44(54)49(45(55)31-37)36-18-25-39(26-19-36)58(38-21-14-33(15-22-38)32-8-2-1-3-9-32)48-29-27-42(51-52(48)57-60-56-51)35-16-23-40(24-17-35)59-46-13-7-6-12-43(46)50-41-11-5-4-10-34(41)20-28-47(50)59/h1-31H.

What are the key properties of 7-(4-benzo[c]carbazol-7-ylphenyl)-N-(4-phenylphenyl)-N-[4-(2,4,6-trifluorophenyl)phenyl]-2,1,3-benzothiadiazol-4-amine?

7-(4-benzo[c]carbazol-7-ylphenyl)-N-(4-phenylphenyl)-N-[4-(2,4,6-trifluorophenyl)phenyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 800.91 g/mol, XLogP of 14.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-benzo[c]carbazol-7-ylphenyl)-N-(4-phenylphenyl)-N-[4-(2,4,6-trifluorophenyl)phenyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 146250933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).